Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A' | 3242 | 3242 | 105 | A' | 3137 | |||
2 | A' | 3123 | 3123 | 915 | A' | 2208 | |||
3 | A' | 2355 | 2355 | 734 | A' | 1621 | |||
4 | A' | 1740 | 1740 | 284 | A' | 1456 | |||
5 | A' | 1528 | 1528 | ||||||
6 | A' | 1256 | 1256 | 41 | A' | 1215 | |||
7 | A' | 953 | 953 | ||||||
8 | A' | 645 | 645 | ||||||
9 | A' | 260 | 260 | ||||||
10 | A" | 1119 | 1119 | 29 | A" | 1090 | |||
11 | A" | 793 | 793 | ||||||
12 | A" | 381 | 381 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.